5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

C17H17N3O3 — CID 99849324

IUPAC5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N[C@H]2CC=CCC2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O3/c21-16(18-12-7-3-1-4-8-12)15-11-14(17(22)23)19-20(15)13-9-5-2-6-10-13/h1-3,5-6,9-12H,4,7-8H2,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyOVXIALMATPKHMS-LBPRGKRZSA-N
MW311.34 g/mol
LogP2.41
Rot. Bonds4

About 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 99849324) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID99849324
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N[C@H]2CC=CCC2)n(-c2ccccc2)n1
InChIInChI=1S/C17H17N3O3/c21-16(18-12-7-3-1-4-8-12)15-11-14(17(22)23)19-20(15)13-9-5-2-6-10-13/h1-3,5-6,9-12H,4,7-8H2,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKeyOVXIALMATPKHMS-LBPRGKRZSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
CID 119187118
2-(cyclohex-3-en-1-ylcarbamoyl)pyridine-4-carboxylic acid
CID 122055718
5-[[(1S,2R)-2-(3-methoxypyrrolidin-1-yl)cyclopentyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
CID 126839421
N-(4-hydroxycyclohexyl)-1,3-diphenylpyrazole-5-carboxamide
CID 9324133
1-phenyl-3-N-(4-phenylcyclohexyl)pyrazole-3,5-dicarboxamide
CID 119128221
3-(2-chlorophenyl)-N-cyclohexyl-1-phenylpyrazole-5-carboxamide
CID 4521775
3-cyclopropyl-N-(4-methylcyclohexyl)-1-phenylpyrazole-5-carboxamide
CID 9462634
N-cyclopropyl-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31900847
5-[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid
CID 125152722
5-[(3R)-3-(methanesulfonamido)piperidine-1-carbonyl]-1-phenylpyrazole-3-carboxylic acid
CID 125152721
3-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-5-carboxamide
CID 27710537
5-(3-methoxypiperidine-1-carbonyl)-1-phenylpyrazole-3-carboxylic acid
CID 119181333

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (CID 99849324) is 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(C(=O)N[C@H]2CC=CCC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is OVXIALMATPKHMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16(18-12-7-3-1-4-8-12)15-11-14(17(22)23)19-20(15)13-9-5-2-6-10-13/h1-3,5-6,9-12H,4,7-8H2,(H,18,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-cyclohex-3-en-1-yl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 99849324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).